3-(2-diphenylphosphorylethyl)-7-oxabicyclo[4.1.0]heptane

C20H23O2P — CID 89400452

IUPAC3-(2-diphenylphosphorylethyl)-7-oxabicyclo[4.1.0]heptane
SMILESO=P(CCC1CCC2OC2C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H23O2P/c21-23(17-7-3-1-4-8-17,18-9-5-2-6-10-18)14-13-16-11-12-19-20(15-16)22-19/h1-10,16,19-20H,11-15H2
InChIKeyVRFJZYZPSZFCRK-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.96
Rot. Bonds5

About 3-(2-diphenylphosphorylethyl)-7-oxabicyclo[4.1.0]heptane

3-(2-diphenylphosphorylethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 89400452) has the molecular formula C20H23O2P and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-(2-diphenylphosphorylethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(2-diphenylphosphorylethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID89400452
Molecular FormulaC20H23O2P
Molecular Weight326.38 g/mol
Exact Mass326.14
IUPAC Name3-(2-diphenylphosphorylethyl)-7-oxabicyclo[4.1.0]heptane
SMILESO=P(CCC1CCC2OC2C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H23O2P/c21-23(17-7-3-1-4-8-17,18-9-5-2-6-10-18)14-13-16-11-12-19-20(15-16)22-19/h1-10,16,19-20H,11-15H2
InChIKeyVRFJZYZPSZFCRK-UHFFFAOYSA-N
XLogP3.96
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-diphenylphosphorylethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-(2-diphenylphosphorylethyl)-7-oxabicyclo[4.1.0]heptane (CID 89400452) is 3-(2-diphenylphosphorylethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(2-diphenylphosphorylethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(2-diphenylphosphorylethyl)-7-oxabicyclo[4.1.0]heptane is O=P(CCC1CCC2OC2C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(2-diphenylphosphorylethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is VRFJZYZPSZFCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23O2P/c21-23(17-7-3-1-4-8-17,18-9-5-2-6-10-18)14-13-16-11-12-19-20(15-16)22-19/h1-10,16,19-20H,11-15H2.
What are the key properties of 3-(2-diphenylphosphorylethyl)-7-oxabicyclo[4.1.0]heptane?
3-(2-diphenylphosphorylethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 326.38 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-diphenylphosphorylethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 89400452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).